# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 16:51:37 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 4-(2-methylphenyl)-2,4-dioxobutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccccc1C(=O)CC(=O)C(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 040  040  '4-(2-methylphenyl)-2,4-dioxobutanoic acid'  ligand  24  15  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_040
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 040  C01   C  CH3    0  -0.726   2.2328   2.2720  -0.0845
 040  C02   C  CR6    0   0.095   2.4053   0.7822   0.0068
 040  C03   C  CR6    0  -0.049   1.4622  -0.1359  -0.4879
 040  C04   C  C      0   0.382   0.2456   0.3194  -1.2171
 040  O05   O  O      0  -0.386   0.2854   1.2512  -1.9906
 040  C06   C  CH2    0  -0.701  -1.0517  -0.3916  -0.9275
 040  C07   C  C      0   0.243  -1.6078   0.0746   0.4022
 040  C08   C  C      0   0.359  -2.9290  -0.5930   0.8838
 040  O09   O  O      0  -0.571  -3.3704  -1.4828   0.1392
 040  O10   O  OC    -1  -0.574  -3.3850  -0.1583   1.9478
 040  O11   O  O      0  -0.373  -1.0610   0.9362   1.0463
 040  C12   C  CR16   0  -0.277   1.6781  -1.5051  -0.3331
 040  C13   C  CR16   0  -0.259   2.8231  -1.9873   0.2808
 040  C14   C  CR16   0  -0.238   3.7536  -1.0881   0.7761
 040  C15   C  CR16   0  -0.297   3.5344   0.2763   0.6453
 040  H01   H  HCH3   0   0.250   2.4105   2.6389  -1.0950
 040  H01A  H  HCH3   0   0.244   1.2287   2.5827   0.2017
 040  H01B  H  HCH3   0   0.241   2.9389   2.7711   0.5776
 040  H06   H  HCH2   0   0.302  -1.7847  -0.1713  -1.7081
 040  H06A  H  HCH2   0   0.295  -0.9500  -1.4777  -0.9055
 040  H12   H  HCR6   0   0.263   0.9552  -2.2140  -0.7151
 040  H13   H  HCR6   0   0.261   2.9809  -3.0533   0.3755
 040  H14   H  HCR6   0   0.262   4.6484  -1.4441   1.2699
 040  H15   H  HCR6   0   0.253   4.2606   0.9697   1.0522

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 040  C01  C02   single    1.502  0.020  1.502
 040  C01  H01   single    0.970  0.020  1.090
 040  C01  H01A  single    0.970  0.020  1.090
 040  C01  H01B  single    0.970  0.020  1.090
 040  C02  C15   aromatic  1.392  0.020  1.392
 040  C02  C03   aromatic  1.406  0.020  1.406
 040  C04  C03   single    1.490  0.020  1.490
 040  C03  C12   aromatic  1.395  0.020  1.395
 040  O05  C04   double    1.212  0.020  1.212
 040  C04  C06   single    1.507  0.020  1.507
 040  C07  C06   single    1.515  0.020  1.515
 040  C06  H06   single    0.970  0.020  1.090
 040  C06  H06A  single    0.970  0.020  1.090
 040  O11  C07   double    1.207  0.020  1.207
 040  C07  C08   single    1.557  0.020  1.557
 040  O09  C08   deloc     1.241  0.020  1.241
 040  C08  O10   deloc     1.236  0.020  1.236
 040  C12  C13   aromatic  1.386  0.020  1.386
 040  C12  H12   single    0.930  0.020  1.080
 040  C14  C13   aromatic  1.386  0.020  1.386
 040  C13  H13   single    0.930  0.020  1.080
 040  C15  C14   aromatic  1.388  0.020  1.388
 040  C14  H14   single    0.930  0.020  1.080
 040  C15  H15   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 040  H01B  C01  H01A  107.89  3.000
 040  H01B  C01  H01   107.68  3.000
 040  H01A  C01  H01   107.33  3.000
 040  H01B  C01  C02   110.06  3.000
 040  H01A  C01  C02   111.88  3.000
 040  H01   C01  C02   111.81  3.000
 040  C15   C02  C03   117.90  3.000
 040  C03   C02  C01   123.30  3.000
 040  C15   C02  C01   118.77  3.000
 040  C12   C03  C04   118.74  3.000
 040  C12   C03  C02   119.88  3.000
 040  C04   C03  C02   121.36  3.000
 040  C06   C04  O05   120.90  3.000
 040  C06   C04  C03   117.68  3.000
 040  O05   C04  C03   121.38  3.000
 040  H06A  C06  H06   106.11  3.000
 040  H06A  C06  C07   108.84  3.000
 040  H06   C06  C07   108.58  3.000
 040  H06A  C06  C04   113.15  3.000
 040  H06   C06  C04   110.17  3.000
 040  C07   C06  C04   109.84  3.000
 040  O11   C07  C08   121.72  3.000
 040  C08   C07  C06   116.82  3.000
 040  O11   C07  C06   121.46  3.000
 040  O10   C08  O09   129.57  3.000
 040  O10   C08  C07   115.37  3.000
 040  O09   C08  C07   115.06  3.000
 040  H12   C12  C13   118.71  3.000
 040  H12   C12  C03   120.04  3.000
 040  C13   C12  C03   121.24  3.000
 040  H13   C13  C14   120.68  3.000
 040  H13   C13  C12   120.14  3.000
 040  C14   C13  C12   119.17  3.000
 040  H14   C14  C15   119.80  3.000
 040  H14   C14  C13   120.32  3.000
 040  C15   C14  C13   119.88  3.000
 040  H15   C15  C14   119.20  3.000
 040  H15   C15  C02   118.90  3.000
 040  C14   C15  C02   121.90  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 040  CONST_01  C13  C14  C15  C02    0.00   0.0  0
 040  CONST_02  C13  C12  C03  C02    0.00   0.0  0
 040  CONST_03  C14  C15  C02  C03    0.00   0.0  0
 040  CONST_04  C14  C13  C12  C03    0.00   0.0  0
 040  CONST_05  C15  C02  C03  C12    0.00   0.0  0
 040  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 040  CONST_07  C14  C15  C02  C01  180.00   0.0  0
 040  CONST_08  C12  C03  C02  C01  180.00   0.0  0
 040  CONST_09  C15  C02  C03  C04  180.00   0.0  0
 040  CONST_10  C13  C12  C03  C04  180.00   0.0  0
 040  CONST_11  H14  C14  C15  C02  180.00   0.0  0
 040  CONST_12  H12  C12  C03  C02  180.00   0.0  0
 040  CONST_13  H15  C15  C02  C03  180.00   0.0  0
 040  CONST_14  H13  C13  C12  C03  180.00   0.0  0
 040  Var_01    O05  C04  C03  C02   38.49  30.0  2
 040  Var_02    H01  C01  C02  C03  -74.99  30.0  2
 040  Var_03    C07  C06  C04  C03   76.56  30.0  3
 040  Var_04    O11  C07  C06  C04    2.92  30.0  1
 040  Var_05    O09  C08  C07  C06    2.40  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 040  plan-1  C01  0.020
 040  plan-1  C02  0.020
 040  plan-1  C03  0.020
 040  plan-1  C04  0.020
 040  plan-1  C12  0.020
 040  plan-1  C13  0.020
 040  plan-1  C14  0.020
 040  plan-1  C15  0.020
 040  plan-1  H12  0.020
 040  plan-1  H13  0.020
 040  plan-1  H14  0.020
 040  plan-1  H15  0.020
 040  plan-2  C03  0.020
 040  plan-2  C04  0.020
 040  plan-2  O05  0.020
 040  plan-2  C06  0.020
 040  plan-3  C06  0.020
 040  plan-3  C07  0.020
 040  plan-3  C08  0.020
 040  plan-3  O11  0.020
 040  plan-4  C07  0.020
 040  plan-4  C08  0.020
 040  plan-4  O09  0.020
 040  plan-4  O10  0.020

